1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride

C32H39Cl2N5O5 — CID 20812783

IUPAC1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc2c(c1)N(C(=O)[C@@H]1CCCC[C@H]1N)CC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H21N3O2.C16H16N2O3.2ClH/c17-13-4-2-1-3-12(13)16(21)19-8-7-10-5-6-11(15(18)20)9-14(10)19;17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;;/h5-6,9,12-13H,1-4,7-8,17H2,(H2,18,20);1-9H,10-11,17H2,(H,19,20);2*1H/t12-,13-;;;/m1.../s1
InChIKeyFBSCSZPQEJABCI-GPWCTTBFSA-N
MW644.60 g/mol
LogP3.91
Rot. Bonds7

About 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride

1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride (PubChem CID 20812783) has the molecular formula C32H39Cl2N5O5 and a molecular weight of 644.60 g/mol. Its IUPAC name is 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride.

Molecular Properties

Compound Name1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride
PubChem CID20812783
Molecular FormulaC32H39Cl2N5O5
Molecular Weight644.60 g/mol
Exact Mass643.23
IUPAC Name1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc2c(c1)N(C(=O)[C@@H]1CCCC[C@H]1N)CC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H21N3O2.C16H16N2O3.2ClH/c17-13-4-2-1-3-12(13)16(21)19-8-7-10-5-6-11(15(18)20)9-14(10)19;17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;;/h5-6,9,12-13H,1-4,7-8,17H2,(H2,18,20);1-9H,10-11,17H2,(H,19,20);2*1H/t12-,13-;;;/m1.../s1
InChIKeyFBSCSZPQEJABCI-GPWCTTBFSA-N
XLogP3.91
TPSA173.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.60
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride?
The IUPAC name of 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride (CID 20812783) is 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride.
What is the SMILES notation for 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride?
The canonical SMILES for 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride is Cl.Cl.NC(=O)c1ccc2c(c1)N(C(=O)[C@@H]1CCCC[C@H]1N)CC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride?
The InChIKey is FBSCSZPQEJABCI-GPWCTTBFSA-N. The full InChI is InChI=1S/C16H21N3O2.C16H16N2O3.2ClH/c17-13-4-2-1-3-12(13)16(21)19-8-7-10-5-6-11(15(18)20)9-14(10)19;17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;;/h5-6,9,12-13H,1-4,7-8,17H2,(H2,18,20);1-9H,10-11,17H2,(H,19,20);2*1H/t12-,13-;;;/m1.../s1.
What are the key properties of 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride?
1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride has a molecular weight of 644.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride is sourced from PubChem (CID 20812783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).